1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea

C8H12N4S — CID 4776961

IUPAC1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cc(C)[nH]n1
InChIInChI=1S/C8H12N4S/c1-3-4-9-8(13)10-7-5-6(2)11-12-7/h3,5H,1,4H2,2H3,(H3,9,10,11,12,13)
InChIKeyIVMCAOQHPJBKHQ-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.19
Rot. Bonds3

About 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea

1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea (PubChem CID 4776961) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea
PubChem CID4776961
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cc(C)[nH]n1
InChIInChI=1S/C8H12N4S/c1-3-4-9-8(13)10-7-5-6(2)11-12-7/h3,5H,1,4H2,2H3,(H3,9,10,11,12,13)
InChIKeyIVMCAOQHPJBKHQ-UHFFFAOYSA-N
XLogP1.19
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea (CID 4776961) is 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cc(C)[nH]n1.
What is the InChIKey of 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea?
The InChIKey is IVMCAOQHPJBKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-3-4-9-8(13)10-7-5-6(2)11-12-7/h3,5H,1,4H2,2H3,(H3,9,10,11,12,13).
What are the key properties of 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea?
1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea has a molecular weight of 196.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-pyrazol-3-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 4776961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).